ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C25H24N4O5 — CID 23761324

About ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 23761324) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 23761324
• Molecular Formula: C25H24N4O5
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.17
• IUPAC Name: ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)Cc1ccccc1
• InChI: InChI=1S/C25H24N4O5/c1-3-34-25(32)19-16-18-22(26-20-11-7-8-12-28(20)24(18)31)29(13-14-33-2)23(19)27-21(30)15-17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3/b27-23-
• InChIKey: SLSVKMBADIJEOW-VYIQYICTSA-N
• XLogP: 2.14
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The IUPAC name of ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 23761324) is ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

What is the SMILES notation for ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)Cc1ccccc1.

What is the InChIKey of ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The InChIKey is SLSVKMBADIJEOW-VYIQYICTSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-3-34-25(32)19-16-18-22(26-20-11-7-8-12-28(20)24(18)31)29(13-14-33-2)23(19)27-21(30)15-17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3/b27-23-.

What are the key properties of ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 23761324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).